Structural phase transformations via first-principles simulation

We present a new simulation scheme for structural phase transitions via first-principles molecular dynamics. The method is obtained by combining the Car-Parrinello method for ab initio simulation with the Parrinello-Rahman method to account for variable cell shape. We demonstrate the validity of our approach by simulating the spontaneous transformation of silicon from diamond to simple hexagonal phase under high pressure. © 1994 IOP Publishing Ltd.